10123
 OpenBabel05082101303D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.5987    0.9930    0.0525 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7397   -0.4391   -0.5551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5459    1.7680   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.2326   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.4574   -0.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9418    1.7335   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    0.8842   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -1.1642   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    0.9608    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.0125    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.4820    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227   -0.2886    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.6588   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -1.5497    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    0.9203    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -0.3311   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    2.4908   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    2.4000    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -2.1504   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.5703    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -1.0633   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    2.7599    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    1.8201   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    1.4457   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    0.6634   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.3713    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    1.9747    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.5342    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    1.2769    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    1.3698    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -1.0209    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -3.0581    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -2.9493   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -3.1418    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951   -2.2877    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -1.9899    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.3674    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.9884    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.8714    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  1  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10123

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
20
8
12
17
11
10
9
14
4
7
3
21
15
5
22
19
6
2
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.29
12 -0.28
13 0.14
14 0.14
15 -0.3
2 0.14
31 0.15
38 0.15
39 0.15
5 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 7 rings
6 1 2 6 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000278B00000010

>  <PUBCHEM_MMFF94_ENERGY>
45.963

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.167

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18131073744251582135
11471102 20 18412537704413218204
11471102 22 18337120058765169427
12251169 10 18412549820864204083
12382932 28 18413670210006077275
12423570 1 8177017376839844140
12696612 119 18410858780196040564
13132413 78 17917993896989791584
15219456 202 18335132068558894724
15309172 13 18267578186054746780
15775835 57 17703794760070374273
16945 1 18339911667417179724
17844478 74 18260547826991631149
19049666 15 18117550726213841967
200 152 18129647729901035223
201361 129 18201164337847010584
20201158 50 18408599240825050310
20653085 51 9727636098778947615
21501502 16 18411416241291968775
22445834 79 18272090521677258755
22721475 48 18408602530812028262
22802520 49 18190732046915690900
2334 1 17906442582726351926
23419403 2 16176427750327166280
23559900 14 17903626394789350938
2748010 2 18123737669917250630
528886 8 18338508767857965096
568465 68 18196943372737196802
598444 67 18045785581173913095
81228 2 17046819752077907522
8809292 202 18187931616564605674

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.13
2.2
1.16
1.26
0.74
0.06
0.85
1.3
-0.86
-0.09
0.48
-0.24
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.597

>  <PUBCHEM_SHAPE_VOLUME>
177.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
